Geometry & MOs

Info

ID:	398854
PubChem CID:	135035773
Reduced:	BrNO2F3H9C18 (1)
Stoich.:	ABC2D3E9F18 (1)
Weight, g/mol:	345.170199
ΔH_f, kcal/mol:	-120.26
Dipole, Da:	2.36
IP(EA), eV:	-9.13(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(4E)-4-[(2S,3S,4R)-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutylidene]-2-methoxycyclohexa-2,5-dien-1-ylidene]oxidanium

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(O2)C3=C(C=C(O3)C4=CC=C(C=C4)C(F)(F)F)Br

DOS

IR

Vibrations